Controlling the formation of benzoic acid: isonicotinamide molecular complexes
Controlling the formation of benzoic acid: isonicotinamide molecular complexes
复制标题
DOI：
10.1021/cg701024c
复制
发表时间：
2009-01
影响因子：
3.8
通讯作者：
C. Seaton;A. Parkin;Chick C. Wilson;N. Blagden
中科院分区：
文献类型：
--
作者：
C. Seaton;A. Parkin;Chick C. Wilson;N. Blagden
通过溶液共结晶法研究了苯甲酸和异烟酰胺1：1和2：1结晶分子复合物的形成。1：1复合物仅从乙醇溶液中获得，而通过改变初始组合物，可以从水溶液和甲醇溶液中生长任何一种复合物。通过单晶X-射线衍射测定了2：1配合物和异烟酰胺一水合物的晶体结构。将该配合物的晶体结构中的分子间相互作用与其他已发表的羧酸：异烟酰胺分子配合物进行了比较，突出了酸···吡啶和酸···酰胺氢键的稳健性质，这些氢键在大多数情况下存在。互补的计算研究结合对这些分子的从头计算被发现支持实验观察和突出的作用，溶剂在控制多组分系统的最终结晶形式，通过改变层次的分子间相互作用。
The formation of crystalline molecular complexes of benzoic acid and isonicotinamide with 1:1 and 2:1 compositions has been investigated through solution cocrystallization. The 1:1 complex was solely obtained from ethanol solutions, while either complex could be grown from aqueous and methanol solution by variation of the initial composition. The crystal structures of the 2:1 complex and a monohydrate of isonicotinamide were determined by single crystal X-ray diffraction. The intermolecular interactions in the crystal structure of the complex were compared with other published carboxylic acid:isonicotinamide molecular complexes, which highlights the robust nature of the acid···pyridine and acid···amide hydrogen bond, which exist in most cases. Complementary computational studies into the binding of pairs of these molecules by ab initio calculations were found to support the experimental observations and highlight the role of solvent in controlling the final crystalline form for multicomponent systems, through altering the hierarchy of intermolecular interactions.